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	hartrees
Energy at 0K	-159.364244
Energy at 298.15K
HF Energy	-159.364244
Nuclear repulsion energy	277.118285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	1990	1816	203.96	33.52	0.31	0.47
2	A'	1486	1356	209.79	7.89	0.11	0.19
3	A'	1398	1276	194.15	3.59	0.26	0.41
4	A'	1285	1173	116.23	4.54	0.54	0.70
5	A'	1250	1141	220.73	0.75	0.43	0.61
6	A'	1055	963	300.70	1.15	0.74	0.85
7	A'	761	694	15.64	12.85	0.04	0.07
8	A'	660	602	24.92	3.40	0.43	0.60
9	A'	608	554	2.57	1.86	0.63	0.78
10	A'	508	464	11.12	0.83	0.68	0.81
11	A'	378	345	3.23	2.24	0.57	0.73
12	A'	369	336	1.85	4.32	0.48	0.65
13	A'	267	244	2.27	0.07	0.31	0.48
14	A'	176	161	3.72	0.08	0.47	0.64
15	A"	1254	1144	321.46	9.32	0.75	0.86
16	A"	727	663	8.07	9.75	0.75	0.86
17	A"	583	532	1.23	5.83	0.75	0.86
18	A"	467	427	12.36	0.76	0.75	0.86
19	A"	259	236	4.04	0.61	0.75	0.86
20	A"	141	128	1.43	0.80	0.75	0.86
21	A"	35	32	0.00	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	1.427	0.000
C2	-0.494	0.190	0.000
C3	0.279	-1.102	0.000
F4	-0.822	2.501	0.000
F5	1.261	1.773	0.000
F6	-1.845	-0.012	0.000
F7	1.626	-0.896	0.000
F8	-0.029	-1.855	1.099
F9	-0.029	-1.855	-1.099

	C1	C2	C3	F4	F5	F6	F7	F8	F9
C1		1.3209	2.5474	1.3361	1.3351	2.3173	2.8518	3.4606	3.4606
C2	1.3209		1.5059	2.3343	2.3630	1.3668	2.3819	2.3680	2.3680
C3	2.5474	1.5059		3.7681	3.0384	2.3881	1.3625	1.3673	1.3673
F4	1.3361	2.3343	3.7681		2.2065	2.7136	4.1877	4.5624	4.5624
F5	1.3351	2.3630	3.0384	2.2065		3.5826	2.6943	4.0042	4.0042
F6	2.3173	1.3668	2.3881	2.7136	3.5826		3.5823	2.8119	2.8119
F7	2.8518	2.3819	1.3625	4.1877	2.6943	3.5823		2.2056	2.2056
F8	3.4606	2.3680	1.3673	4.5624	4.0042	2.8119	2.2056		2.1986
F9	3.4606	2.3680	1.3673	4.5624	4.0042	2.8119	2.2056	2.1986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	128.504	C1	C2	F6	119.121
C2	C1	F4	122.942	C2	C1	F5	125.671
C2	C3	F7	112.180	C2	C3	F8	110.917
C2	C3	F9	110.917	C3	C2	F6	112.374
F4	C1	F5	111.388	F7	C3	F8	107.792
F7	C3	F9	107.792	F8	C3	F8	0.000

All results from a given calculation for C₃F₆ (hexafluoropropene)

using model chemistry: HF/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.422
2	C	0.275
3	C	0.577
4	F	-0.200
5	F	-0.194
6	F	-0.247
7	F	-0.210
8	F	-0.212
9	F	-0.212

	x	y	z	Total
	0.281	1.172	0.000	1.205
CHELPG
AIM
ESP

	x	y	z
x	4.637	0.635	0.000
y	0.635	6.126	0.000
z	0.000	0.000	3.338

<r²>	241.189
(<r²>)^1/2	15.530

All results from a given calculation for C3F6 (hexafluoropropene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₃F₆ (hexafluoropropene)